3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[3-[[1-[[5-[[4-(2-nitrophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]prop-1-ynyl]quinazolin-4-one

C49H47N9O7 — CID 166555788

IUPAC3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[3-[[1-[[5-[[4-(2-nitrophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]prop-1-ynyl]quinazolin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(C#CCNCc4cnn(Cc5cnc(COc6ccc(Oc7ccccc7[N+](=O)[O-])cc6)cn5)c4)ccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C49H47N9O7/c1-35(38-9-3-2-4-10-38)24-47(59)55-22-19-49(61,20-23-55)33-56-34-53-44-25-36(13-18-43(44)48(56)60)8-7-21-50-26-37-27-54-57(30-37)31-39-28-52-40(29-51-39)32-64-41-14-16-42(17-15-41)65-46-12-6-5-11-45(46)58(62)63/h2-6,9-18,25,27-30,34-35,50,61H,19-24,26,31-33H2,1H3/t35-/m1/s1
InChIKeyIEUKKPWAQGHXOJ-PGUFJCEWSA-N
MW873.97 g/mol
LogP6.40
Rot. Bonds16

About 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[3-[[1-[[5-[[4-(2-nitrophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]prop-1-ynyl]quinazolin-4-one

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[3-[[1-[[5-[[4-(2-nitrophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]prop-1-ynyl]quinazolin-4-one (PubChem CID 166555788) has the molecular formula C49H47N9O7 and a molecular weight of 873.97 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[3-[[1-[[5-[[4-(2-nitrophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]prop-1-ynyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[3-[[1-[[5-[[4-(2-nitrophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]prop-1-ynyl]quinazolin-4-one
PubChem CID166555788
Molecular FormulaC49H47N9O7
Molecular Weight873.97 g/mol
Exact Mass873.36
IUPAC Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[3-[[1-[[5-[[4-(2-nitrophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]prop-1-ynyl]quinazolin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(C#CCNCc4cnn(Cc5cnc(COc6ccc(Oc7ccccc7[N+](=O)[O-])cc6)cn5)c4)ccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C49H47N9O7/c1-35(38-9-3-2-4-10-38)24-47(59)55-22-19-49(61,20-23-55)33-56-34-53-44-25-36(13-18-43(44)48(56)60)8-7-21-50-26-37-27-54-57(30-37)31-39-28-52-40(29-51-39)32-64-41-14-16-42(17-15-41)65-46-12-6-5-11-45(46)58(62)63/h2-6,9-18,25,27-30,34-35,50,61H,19-24,26,31-33H2,1H3/t35-/m1/s1
InChIKeyIEUKKPWAQGHXOJ-PGUFJCEWSA-N
XLogP6.40
TPSA192.66 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.97
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[3-[[1-[[5-[[4-(2-nitrophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]prop-1-ynyl]quinazolin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[3-[[1-[[5-[[4-(2-nitrophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]prop-1-ynyl]quinazolin-4-one (CID 166555788) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[3-[[1-[[5-[[4-(2-nitrophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]prop-1-ynyl]quinazolin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[3-[[1-[[5-[[4-(2-nitrophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]prop-1-ynyl]quinazolin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[3-[[1-[[5-[[4-(2-nitrophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]prop-1-ynyl]quinazolin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3cc(C#CCNCc4cnn(Cc5cnc(COc6ccc(Oc7ccccc7[N+](=O)[O-])cc6)cn5)c4)ccc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[3-[[1-[[5-[[4-(2-nitrophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]prop-1-ynyl]quinazolin-4-one?
The InChIKey is IEUKKPWAQGHXOJ-PGUFJCEWSA-N. The full InChI is InChI=1S/C49H47N9O7/c1-35(38-9-3-2-4-10-38)24-47(59)55-22-19-49(61,20-23-55)33-56-34-53-44-25-36(13-18-43(44)48(56)60)8-7-21-50-26-37-27-54-57(30-37)31-39-28-52-40(29-51-39)32-64-41-14-16-42(17-15-41)65-46-12-6-5-11-45(46)58(62)63/h2-6,9-18,25,27-30,34-35,50,61H,19-24,26,31-33H2,1H3/t35-/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[3-[[1-[[5-[[4-(2-nitrophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]prop-1-ynyl]quinazolin-4-one?
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[3-[[1-[[5-[[4-(2-nitrophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]prop-1-ynyl]quinazolin-4-one has a molecular weight of 873.97 g/mol, XLogP of 6.40, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[3-[[1-[[5-[[4-(2-nitrophenoxy)phenoxy]methyl]pyrazin-2-yl]methyl]pyrazol-4-yl]methylamino]prop-1-ynyl]quinazolin-4-one is sourced from PubChem (CID 166555788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).